5326960 -OEChem-10051720403D 39 38 0 1 0 0 0 0 0999 V2000 -0.7283 -3.7711 -0.2774 S 0 0 2 0 0 0 0 0 0 0 0 0 0.2901 0.7558 -1.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1752 0.3744 1.8196 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9149 -0.4336 1.4229 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3506 -3.5383 -1.7414 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 -0.1233 -0.6396 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1733 -5.1169 0.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9211 2.6791 -0.8409 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8125 3.5759 0.0343 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1113 -0.7739 0.4332 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4574 0.2286 -0.1113 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0282 2.5194 -0.5333 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4604 -1.1209 0.0508 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8982 1.3181 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0346 0.3079 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 1.5443 0.2489 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8341 -2.5363 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6561 0.1451 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3899 -0.1082 0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0843 0.2667 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4592 1.2048 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1018 2.6024 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 -1.0179 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3618 2.2741 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0275 0.9638 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9086 0.6296 1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 -0.6800 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1601 1.9237 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2616 -1.1742 1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7424 -2.6523 1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8682 -2.7769 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5449 -0.2139 -1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5208 3.4035 -0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0969 2.2095 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5876 1.2006 1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3906 0.9121 -0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4363 -1.2645 1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3864 -4.3888 -2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7115 3.5977 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 2 0 0 0 0 1 17 1 0 0 0 0 2 18 2 0 0 0 0 3 19 2 0 0 0 0 4 20 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 6 20 2 0 0 0 0 8 22 1 0 0 0 0 8 39 1 0 0 0 0 9 22 2 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 10 29 1 0 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 16 28 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > DB04700 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DMAPAHUEYHXRFI-WDSKDSINSA-N/SDF?record_type=3d > N[C@@H](CCC(=O)N[C@@H](C[S@](O)=O)C(=O)NCC(O)=O)C(O)=O > InChI=1S/C10H17N3O8S/c11-5(10(18)19)1-2-7(14)13-6(4-22(20)21)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21)/t5-,6-/m0/s1 > DMAPAHUEYHXRFI-WDSKDSINSA-N > C10H17N3O8S > 339.322 > 339.073635225 > 9 > 39 > -2.004652127399097 > 30.781880073423043 > 1 > 6 > 0 > 0 > (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(S)-sulfino]ethyl]carbamoyl}butanoic acid > -2.13 > -5.859565111816957 > -1.32 > 0 > -2 > 0 > -2 > 2.200812609306606 > 1.3052699558038996 > 9.311058382104891 > 196.11999999999998 > 69.8834 > 10 > 0 > 1.63e+01 g/l > tetrahydrofolic acid > 0 $$$$